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All results from a given calculation for H2COO (Dioxymethyl radical)

using model chemistry: QCISD(T)/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)/6-311G*
 hartrees
Energy at 0K-189.175060
Energy at 298.15K-189.177582
HF Energy-188.594093
Nuclear repulsion energy69.546250
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/6-311G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3302 3179        
2 A' 3138 3021        
3 A' 1488 1433        
4 A' 1315 1266        
5 A' 1239 1193        
6 A' 930 895        
7 A' 547 527        
8 A" 787 758        
9 A" 628 605        

Unscaled Zero Point Vibrational Energy (zpe) 6686.5 cm-1
Scaled (by 0.9628) Zero Point Vibrational Energy (zpe) 6437.7 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-311G*
ABC
2.58404 0.41140 0.35490

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.471 0.000
C2 1.076 -0.230 0.000
H3 0.992 -1.315 0.000
H4 1.994 0.346 0.000
O5 -1.180 -0.177 0.000

Atom - Atom Distances (Å)
  O1 C2 H3 H4 O5
O11.28412.04221.99821.3462
C21.28411.08761.08432.2566
H32.04221.08761.93992.4516
H41.99821.08431.93993.2172
O51.34622.25662.45163.2172

picture of Dioxymethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 C2 H3 118.642 O1 C2 H4 114.801
C2 O1 O5 118.148 H3 C2 H4 126.557
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability